2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine

C95H102Cl3F4N25O11 — CID 161443027

About 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine

2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine (PubChem CID 161443027) has the molecular formula C95H102Cl3F4N25O11 and a molecular weight of 1952.38 g/mol. Its IUPAC name is 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine.

Molecular Properties

• Compound Name: 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine
• PubChem CID: 161443027
• Molecular Formula: C95H102Cl3F4N25O11
• Molecular Weight: 1952.38 g/mol
• Exact Mass: 1949.72
• IUPAC Name: 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine
• SMILES: C1CNCCN1.CO.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Fc1cnc(Cl)nc1.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(Cl)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C28H27FN6O2.C14H12ClNO2.C14H14FN5O2.C14H16FN5.C10H13N3O2.C6H4ClNO2.C4H2ClFN2.C4H10N2.CH4O/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-16-14(17-10-11)19-7-5-18(6-8-19)12-1-3-13(4-2-12)20(21)22;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;7-5-1-3-6(4-2-5)8(9)10;5-4-7-1-3(6)2-8-4;1-2-6-4-3-5-1;1-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8H2;1-4,9-10H,5-8,16H2;1-4,11H,5-8H2;1-4H;1-2H;5-6H,1-4H2;2H,1H3
• InChIKey: VZNNDEZUFPZDPI-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 427.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1952.38
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine?

The IUPAC name of 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine (CID 161443027) is 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine.

What is the SMILES notation for 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine?

The canonical SMILES for 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine is C1CNCCN1.CO.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Fc1cnc(Cl)nc1.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(Cl)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1.

What is the InChIKey of 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine?

The InChIKey is VZNNDEZUFPZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2.C14H12ClNO2.C14H14FN5O2.C14H16FN5.C10H13N3O2.C6H4ClNO2.C4H2ClFN2.C4H10N2.CH4O/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-16-14(17-10-11)19-7-5-18(6-8-19)12-1-3-13(4-2-12)20(21)22;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;7-5-1-3-6(4-2-5)8(9)10;5-4-7-1-3(6)2-8-4;1-2-6-4-3-5-1;1-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8H2;1-4,9-10H,5-8,16H2;1-4,11H,5-8H2;1-4H;1-2H;5-6H,1-4H2;2H,1H3.

What are the key properties of 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine?

2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine has a molecular weight of 1952.38 g/mol, XLogP of 13.71, 17 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine is sourced from PubChem (CID 161443027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).